(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid

C61H71N8O16S4+ — CID 87066399

About (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid

(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid (PubChem CID 87066399) has the molecular formula C61H71N8O16S4+ and a molecular weight of 1300.55 g/mol. Its IUPAC name is (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid
• PubChem CID: 87066399
• Molecular Formula: C61H71N8O16S4+
• Molecular Weight: 1300.55 g/mol
• Exact Mass: 1299.39
• IUPAC Name: (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid
• SMILES: CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21
• InChI: InChI=1S/C61H70N8O16S4/c1-8-11-12-25-69-50-36-51(89(83,84)85)44-31-38(41-34-45(56(70)62-9-2)66-46(35-41)57(71)63-10-3)18-21-43(44)55(50)61(6,7)53(69)16-13-15-52-60(4,5)54-42-20-17-37(30-39(42)19-22-49(54)68(52)26-14-27-86(74,75)76)40-32-47(58(72)64-23-28-87(77,78)79)67-48(33-40)59(73)65-24-29-88(80,81)82/h13,15-22,30-36H,8-12,14,23-29H2,1-7H3,(H7-,62,63,64,65,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
• InChIKey: JDKXFMSHFUXGTG-UHFFFAOYSA-O
• XLogP: 7.18
• TPSA: 365.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1300.55
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?

The IUPAC name of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid (CID 87066399) is (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid.

What is the SMILES notation for (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?

The canonical SMILES for (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid is CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21.

What is the InChIKey of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?

The InChIKey is JDKXFMSHFUXGTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H70N8O16S4/c1-8-11-12-25-69-50-36-51(89(83,84)85)44-31-38(41-34-45(56(70)62-9-2)66-46(35-41)57(71)63-10-3)18-21-43(44)55(50)61(6,7)53(69)16-13-15-52-60(4,5)54-42-20-17-37(30-39(42)19-22-49(54)68(52)26-14-27-86(74,75)76)40-32-47(58(72)64-23-28-87(77,78)79)67-48(33-40)59(73)65-24-29-88(80,81)82/h13,15-22,30-36H,8-12,14,23-29H2,1-7H3,(H7-,62,63,64,65,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1.

What are the key properties of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?

(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid has a molecular weight of 1300.55 g/mol, XLogP of 7.18, 25 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid is sourced from PubChem (CID 87066399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).